About tert-butyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[2-[(5-phenyltetrazol-1-yl)carbamoylamino]acetyl]pyrrolidine-2-carboxylate
tert-butyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[2-[(5-phenyltetrazol-1-yl)carbamoylamino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 67658948) has the molecular formula C31H32FN7O6S
and a molecular weight of 649.71 g/mol. Its IUPAC name is tert-butyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[2-[(5-phenyltetrazol-1-yl)carbamoylamino]acetyl]pyrrolidine-2-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[2-[(5-phenyltetrazol-1-yl)carbamoylamino]acetyl]pyrrolidine-2-carboxylate |
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| PubChem CID | 67658948 |
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| Molecular Formula | C31H32FN7O6S |
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| Molecular Weight | 649.71 g/mol |
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| Exact Mass | 649.21 |
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| IUPAC Name | tert-butyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[2-[(5-phenyltetrazol-1-yl)carbamoylamino]acetyl]pyrrolidine-2-carboxylate |
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| SMILES | CC(C)(C)OC(=O)C1CC(S(=O)(=O)c2ccccc2)C(c2ccccc2F)N1C(=O)CNC(=O)Nn1nnnc1-c1ccccc1 |
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| InChI | InChI=1S/C31H32FN7O6S/c1-31(2,3)45-29(41)24-18-25(46(43,44)21-14-8-5-9-15-21)27(22-16-10-11-17-23(22)32)38(24)26(40)19-33-30(42)35-39-28(34-36-37-39)20-12-6-4-7-13-20/h4-17,24-25,27H,18-19H2,1-3H3,(H2,33,35,42) |
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| InChIKey | ZBCLQEBWGLBZDF-UHFFFAOYSA-N |
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| XLogP | 3.26 |
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| TPSA | 165.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 649.71 |
| LogP ≤ 5 | 3.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[2-[(5-phenyltetrazol-1-yl)carbamoylamino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[2-[(5-phenyltetrazol-1-yl)carbamoylamino]acetyl]pyrrolidine-2-carboxylate (CID 67658948) is tert-butyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[2-[(5-phenyltetrazol-1-yl)carbamoylamino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[2-[(5-phenyltetrazol-1-yl)carbamoylamino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[2-[(5-phenyltetrazol-1-yl)carbamoylamino]acetyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)C1CC(S(=O)(=O)c2ccccc2)C(c2ccccc2F)N1C(=O)CNC(=O)Nn1nnnc1-c1ccccc1.
What is the InChIKey of tert-butyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[2-[(5-phenyltetrazol-1-yl)carbamoylamino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is ZBCLQEBWGLBZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O6S/c1-31(2,3)45-29(41)24-18-25(46(43,44)21-14-8-5-9-15-21)27(22-16-10-11-17-23(22)32)38(24)26(40)19-33-30(42)35-39-28(34-36-37-39)20-12-6-4-7-13-20/h4-17,24-25,27H,18-19H2,1-3H3,(H2,33,35,42).
What are the key properties of tert-butyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[2-[(5-phenyltetrazol-1-yl)carbamoylamino]acetyl]pyrrolidine-2-carboxylate?
tert-butyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[2-[(5-phenyltetrazol-1-yl)carbamoylamino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 649.71 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[2-[(5-phenyltetrazol-1-yl)carbamoylamino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 67658948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).